1-methyl-1-(2-methylpropyl)guanidine;hydrochloride

C6H16ClN3 — CID 126805767

IUPAC1-methyl-1-(2-methylpropyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)CC(C)C
InChIInChI=1S/C6H15N3.ClH/c1-5(2)4-9(3)6(7)8;/h5H,4H2,1-3H3,(H3,7,8);1H
InChIKeyIJXJVRUOHJSRHU-UHFFFAOYSA-N
MW165.67 g/mol
LogP0.89
Rot. Bonds2

About 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride

1-methyl-1-(2-methylpropyl)guanidine;hydrochloride (PubChem CID 126805767) has the molecular formula C6H16ClN3 and a molecular weight of 165.67 g/mol. Its IUPAC name is 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-methyl-1-(2-methylpropyl)guanidine;hydrochloride
PubChem CID126805767
Molecular FormulaC6H16ClN3
Molecular Weight165.67 g/mol
Exact Mass165.10
IUPAC Name1-methyl-1-(2-methylpropyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)CC(C)C
InChIInChI=1S/C6H15N3.ClH/c1-5(2)4-9(3)6(7)8;/h5H,4H2,1-3H3,(H3,7,8);1H
InChIKeyIJXJVRUOHJSRHU-UHFFFAOYSA-N
XLogP0.89
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.67
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride?
The IUPAC name of 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride (CID 126805767) is 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride.
What is the SMILES notation for 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride?
The canonical SMILES for 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride is Cl.[H]/N=C(\N)N(C)CC(C)C.
What is the InChIKey of 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride?
The InChIKey is IJXJVRUOHJSRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3.ClH/c1-5(2)4-9(3)6(7)8;/h5H,4H2,1-3H3,(H3,7,8);1H.
What are the key properties of 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride?
1-methyl-1-(2-methylpropyl)guanidine;hydrochloride has a molecular weight of 165.67 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methylpropyl)guanidine;hydrochloride is sourced from PubChem (CID 126805767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).